Crystallography Open Database

Information card for entry 7116827

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Coordinates	7116827.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DiBr_C3A
Formula	C39 H45 Br6 N3 O3
Calculated formula	C39 H45 Br6 N3 O3
Title of publication	Diastereoselective cyclization of an aminobenzoic acid derivative and chiroptical properties of triple-stranded helical bis(phenylethynyl)benzene
Authors of publication	Ryohei Yamakado; Shin-ichi Matsuoka; Masato Suzuki; Daisuke Takeuchi; Hyuma Masu; Isao Azumaya; Koji Takagi
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	5710
a	34.3269 ± 0.0006 Å
b	16.0953 ± 0.0003 Å
c	17.3532 ± 0.0003 Å
α	90°
β	115.959 ± 0.0006°
γ	90°
Cell volume	8620.3 ± 0.3 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0709
Weighted residual factors for all reflections included in the refinement	0.0724
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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